dodecyl 6-acetamidohexanoate

C20H39NO3 — CID 21259378

IUPACdodecyl 6-acetamidohexanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCNC(C)=O
InChIInChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-15-18-24-20(23)16-13-12-14-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
InChIKeyJQQUSXIHLDENDK-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.15
Rot. Bonds17

About dodecyl 6-acetamidohexanoate

dodecyl 6-acetamidohexanoate (PubChem CID 21259378) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is dodecyl 6-acetamidohexanoate.

Molecular Properties

Compound Namedodecyl 6-acetamidohexanoate
PubChem CID21259378
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Namedodecyl 6-acetamidohexanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCNC(C)=O
InChIInChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-15-18-24-20(23)16-13-12-14-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
InChIKeyJQQUSXIHLDENDK-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
CID 129232943
4-nonanoyloxybutylcarbamic acid
CID 57088848
4-decanoyloxybutylcarbamic acid
CID 57087634
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate
CID 173404500
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836

Frequently Asked Questions

What is the IUPAC name of dodecyl 6-acetamidohexanoate?
The IUPAC name of dodecyl 6-acetamidohexanoate (CID 21259378) is dodecyl 6-acetamidohexanoate.
What is the SMILES notation for dodecyl 6-acetamidohexanoate?
The canonical SMILES for dodecyl 6-acetamidohexanoate is CCCCCCCCCCCCOC(=O)CCCCCNC(C)=O.
What is the InChIKey of dodecyl 6-acetamidohexanoate?
The InChIKey is JQQUSXIHLDENDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-15-18-24-20(23)16-13-12-14-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22).
What are the key properties of dodecyl 6-acetamidohexanoate?
dodecyl 6-acetamidohexanoate has a molecular weight of 341.54 g/mol, XLogP of 5.15, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 6-acetamidohexanoate is sourced from PubChem (CID 21259378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).